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from rdkit import RDConfig
import os, sys
import unittest
from rdkit import Chem
from rdkit.Chem import rdMolHash
class TestCase(unittest.TestCase):
def setUp(self):
pass
def test1(self):
m = Chem.MolFromSmiles('C1CCCC(O)C1c1ccnc(OC)c1')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.AnonymousGraph),
'***1****(*2*****2*)*1')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.ElementGraph),
'COC1CC(C2CCCCC2O)CCN1')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.CanonicalSmiles),
'COc1cc(C2CCCCC2O)ccn1')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.MurckoScaffold),
'c1cc(C2CCCCC2)ccn1')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.ExtendedMurcko),
'*c1cc(C2CCCCC2*)ccn1')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.MolFormula), 'C12H17NO2')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.AtomBondCounts), '15,16')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.DegreeVector), '0,4,9,2')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.Mesomer),
'CO[C]1[CH][C](C2CCCCC2O)[CH][CH][N]1_0')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.Regioisomer),
'*O.*O*.C.C1CCCCC1.c1ccncc1')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.NetCharge), '0')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.SmallWorldIndexBR), 'B16R2')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.SmallWorldIndexBRL), 'B16R2L9')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.ArthorSubstructureOrder),
'000f001001000c000300005f000000')
def testCxSmiles(self):
m = Chem.MolFromSmiles(
'C[C@@H](O)[C@@H](C)[C@@H](C)C[C@H](C1=CN=CN1)C1=CNC=N1 |o1:8,5,&1:1,3,r,c:11,18,t:9,15|')
self.assertEqual(rdMolHash.MolHash(m, rdMolHash.HashFunction.HetAtomTautomer),
'C[C@H]([C@@H](C)[O])[C@@H](C)CC([C]1[CH][N][CH][N]1)[C]1[CH][N][CH][N]1_3_0')
self.assertEqual(
rdMolHash.MolHash(m, rdMolHash.HashFunction.HetAtomTautomer, True),
'C[C@H]([C@@H](C)[O])[C@@H](C)CC([C]1[CH][N][CH][N]1)[C]1[CH][N][CH][N]1_3_0 |o1:5,&1:1,2|')
if __name__ == "__main__":
unittest.main()
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